4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine

C12H24N2O3S — CID 54972391

IUPAC4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine
SMILESCCOC1CCN(S(=O)(=O)CC2CCCN2)CC1
InChIInChI=1S/C12H24N2O3S/c1-2-17-12-5-8-14(9-6-12)18(15,16)10-11-4-3-7-13-11/h11-13H,2-10H2,1H3
InChIKeyODYMACFMKDNTAG-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.57
Rot. Bonds5

About 4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine

4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine (PubChem CID 54972391) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine
PubChem CID54972391
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine
SMILESCCOC1CCN(S(=O)(=O)CC2CCCN2)CC1
InChIInChI=1S/C12H24N2O3S/c1-2-17-12-5-8-14(9-6-12)18(15,16)10-11-4-3-7-13-11/h11-13H,2-10H2,1H3
InChIKeyODYMACFMKDNTAG-UHFFFAOYSA-N
XLogP0.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine?
The IUPAC name of 4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine (CID 54972391) is 4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine.
What is the SMILES notation for 4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine?
The canonical SMILES for 4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine is CCOC1CCN(S(=O)(=O)CC2CCCN2)CC1.
What is the InChIKey of 4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine?
The InChIKey is ODYMACFMKDNTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-2-17-12-5-8-14(9-6-12)18(15,16)10-11-4-3-7-13-11/h11-13H,2-10H2,1H3.
What are the key properties of 4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine?
4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine has a molecular weight of 276.40 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-(pyrrolidin-2-ylmethylsulfonyl)piperidine is sourced from PubChem (CID 54972391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).